Abstract
Density functional theory was applied to a series of 13-atom Zn–Cu alloy clusters. We did a thorough search for the low-energy isomers by global optimization, plus explicit optimization of all homotops of the icosahedron. Structures of copper rich clusters tend to be compact, often icosahedra, whereas zinc rich clusters (\({{\rm Zn}_8{\rm Cu}_{5}^{+}}\), Zn9Cu4, Zn11Cu2) have compact copper cores surrounded by an incomplete shell of solvating Zn atoms. The icosahedral structure, low total energy, and large hardness of Zn7Cu6 indicate that it has special stability among Zn x Cu y clusters. However, Zn7Cu6 has many low lying isomers and a small cohesive energy compared to brass, which suggest that it is not stable in a broader sense.
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We dedicate this manuscript to Nino Russo on the occasion of his 60th birthday.
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Botticelli, J., Fournier, R. & Zhang, M. Zn7Cu6: a magic cluster of brass?. Theor Chem Account 120, 583–589 (2008). https://doi.org/10.1007/s00214-008-0413-z
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DOI: https://doi.org/10.1007/s00214-008-0413-z